(3'aS,6'aR)-5'-[(2-chlorophenyl)methyl]-3'-(2-methylpropyl)-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-2,4',6'-trione

• ChemBase编号: 210749
• 分子式: C24H24ClN3O3
• 平均质量: 437.91866
• 单一同位素质量: 437.15061932
• SMILES: N1(C(=O)[C@H]2C3(C(=O)Nc4c3cccc4)NC([C@H]2C1=O)CC(C)C)Cc1c(Cl)cccc1
• Canonical SMILES: CC(CC1NC2([C@H]3[C@@H]1C(=O)N(C3=O)Cc1ccccc1Cl)C(=O)Nc1c2cccc1)C
• InChI: InChI=1S/C24H24ClN3O3/c1-13(2)11-18-19-20(24(27-18)15-8-4-6-10-17(15)26-23(24)31)22(30)28(21(19)29)12-14-7-3-5-9-16(14)25/h3-10,13,18-20,27H,11-12H2,1-2H3,(H,26,31)/t18?,19-,20+,24?/m1/s1
• InChIKey: KOJMTCSPNDBQIP-ZUKXXSLGSA-N

名称和登记号

名称

• IUPAC标准名: (3'aS,6'aR)-5'-[(2-chlorophenyl)methyl]-3'-(2-methylpropyl)-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-2,4',6'-trione
• IUPAC传统名: (3'aS,6'aR)-5'-[(2-chlorophenyl)methyl]-3'-(2-methylpropyl)-2',3',3'a,6'a-tetrahydro-1H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-2,4',6'-trione

登记号

• PubChem SID: 164266659
• PubChem CID: 16403469

理论计算性质

• Acid pKa: 12.50179
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.95172834
• LogD (pH = 7.4): 2.6798248
• Log P: 3.54954
• 摩尔折射率: 118.1836 cm^3
• 极化性: 45.713043 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds